晶体利尿素和利尿素:秀丽隐杆线虫的结构表征、分子对接研究和抗淀粉样蛋白-β评价。

IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
ACS Omega Pub Date : 2025-02-16 eCollection Date: 2025-02-25 DOI:10.1021/acsomega.4c10199
Ruo-Yi Wang, Jin-Shuang Huang, Wen-Wu Tan, Rumei Lu, Tao Yang
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引用次数: 0

摘要

两个新的晶体化合物,命名为[LG·H2O] n (1;[LQ·C2H5OH·H2O] n (2;LQ = liquiritin),通过单晶和粉末x射线衍射、热重分析(TGA)、核磁共振(NMR)、高分辨率质谱(HR-MS)和红外光谱(IR)对其进行了结构表征。1和2分别在Pna21和P212121空间群中结晶。在结构1中,liquiritigenin和水分子通过氢键连接,构建了一个新颖的3,5连接的网络拓扑,点符号为(63)(67·83),其中每个liquiritigenin和水分子分别作为5连接和3连接的节点。1和2均通过提高SOD的表达水平来降低β淀粉样蛋白对秀丽隐杆线虫(CL4176)的毒性。RT-qPCR基因表达研究显示,秀丽隐杆线虫中skn-1和sod-3表达上调,daf-16和hsf-1表达下调。分子对接研究表明,LG和LQ与血管内皮生长因子A (VEGFA)结合良好,计算出的自由结合能分别为-6.7和-7.9 kcal·mol-1。此外,还研究了晶态和非晶态LG或LQ的抗淀粉样蛋白-β能力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Crystalline Liquiritigenin and Liquiritin: Structural Characterization, Molecular Docking Studies, and Anti-Amyloid-β Evaluation in Caenorhabditis elegans.

Two new crystalline compounds, named [LG·H2O] n (1; LG = liquiritigenin) and [LQ·C2H5OH·H2O] n (2; LQ = liquiritin), have been synthesized and structurally characterized by single-crystal and powder X-ray diffraction, thermogravimetric analyses (TGA), nuclear magnetic resonance (NMR), high-resolution mass spectrometry (HR-MS), and infrared spectra (IR). 1 and 2 crystallize in space groups Pna21 and P212121, respectively. In the structure of 1, liquiritigenin and water molecules are connected by hydrogen bonds for the construction of a novel 3,5-connected network topology with a point symbol of (63)(67·83), in which each liquiritigenin and water molecule acts as a 5-connected and 3-connected node, respectively. Both 1 and 2 reduce amyloid-β-induced toxicity in Caenorhabditis elegans (CL4176 strain) by improving the expression level of SOD. Gene expression studies by RT-qPCR indicate upregulation of skn-1 and sod-3 expression while downregulation of daf-16 and hsf-1 expression in C. elegans. Molecular docking studies indicate that LG and LQ combine well with vascular endothelial growth factor A (VEGFA), with free binding energies calculated to be -6.7 and -7.9 kcal·mol-1, respectively. Moreover, the anti-amyloid-β ability of crystalline and amorphous LG or LQ has been studied.

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来源期刊
ACS Omega
ACS Omega Chemical Engineering-General Chemical Engineering
CiteScore
6.60
自引率
4.90%
发文量
3945
审稿时长
2.4 months
期刊介绍: ACS Omega is an open-access global publication for scientific articles that describe new findings in chemistry and interfacing areas of science, without any perceived evaluation of immediate impact.
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